N-(4-bromo-3-methylphenyl)-2-quinazolin-4-ylsulfanylacetamide

C17H14BrN3OS — CID 2361523

IUPACN-(4-bromo-3-methylphenyl)-2-quinazolin-4-ylsulfanylacetamide
SMILESCc1cc(NC(=O)CSc2ncnc3ccccc23)ccc1Br
InChIInChI=1S/C17H14BrN3OS/c1-11-8-12(6-7-14(11)18)21-16(22)9-23-17-13-4-2-3-5-15(13)19-10-20-17/h2-8,10H,9H2,1H3,(H,21,22)
InChIKeyLTJZGKOQBOXJIC-UHFFFAOYSA-N
MW388.29 g/mol
LogP4.43
Rot. Bonds4

About N-(4-bromo-3-methylphenyl)-2-quinazolin-4-ylsulfanylacetamide

N-(4-bromo-3-methylphenyl)-2-quinazolin-4-ylsulfanylacetamide (PubChem CID 2361523) has the molecular formula C17H14BrN3OS and a molecular weight of 388.29 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-quinazolin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-quinazolin-4-ylsulfanylacetamide
PubChem CID2361523
Molecular FormulaC17H14BrN3OS
Molecular Weight388.29 g/mol
Exact Mass387.00
IUPAC NameN-(4-bromo-3-methylphenyl)-2-quinazolin-4-ylsulfanylacetamide
SMILESCc1cc(NC(=O)CSc2ncnc3ccccc23)ccc1Br
InChIInChI=1S/C17H14BrN3OS/c1-11-8-12(6-7-14(11)18)21-16(22)9-23-17-13-4-2-3-5-15(13)19-10-20-17/h2-8,10H,9H2,1H3,(H,21,22)
InChIKeyLTJZGKOQBOXJIC-UHFFFAOYSA-N
XLogP4.43
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-quinazolin-4-ylsulfanylacetamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-quinazolin-4-ylsulfanylacetamide (CID 2361523) is N-(4-bromo-3-methylphenyl)-2-quinazolin-4-ylsulfanylacetamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-quinazolin-4-ylsulfanylacetamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-quinazolin-4-ylsulfanylacetamide is Cc1cc(NC(=O)CSc2ncnc3ccccc23)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-quinazolin-4-ylsulfanylacetamide?
The InChIKey is LTJZGKOQBOXJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3OS/c1-11-8-12(6-7-14(11)18)21-16(22)9-23-17-13-4-2-3-5-15(13)19-10-20-17/h2-8,10H,9H2,1H3,(H,21,22).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-quinazolin-4-ylsulfanylacetamide?
N-(4-bromo-3-methylphenyl)-2-quinazolin-4-ylsulfanylacetamide has a molecular weight of 388.29 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-quinazolin-4-ylsulfanylacetamide is sourced from PubChem (CID 2361523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).